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209625-37-6 molecular structure
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1,4-bis(bromomethyl)-2-[(2-ethylhexyl)oxy]-5-methoxybenzene

ChemBase ID: 147558
Molecular Formular: C17H26Br2O2
Molecular Mass: 422.19514
Monoisotopic Mass: 420.02995407
SMILES and InChIs

SMILES:
CCCCC(CC)COc1cc(c(cc1CBr)OC)CBr
Canonical SMILES:
CCCCC(COc1cc(CBr)c(cc1CBr)OC)CC
InChI:
InChI=1S/C17H26Br2O2/c1-4-6-7-13(5-2)12-21-17-9-14(10-18)16(20-3)8-15(17)11-19/h8-9,13H,4-7,10-12H2,1-3H3
InChIKey:
WFGYUUWEXFKLCS-UHFFFAOYSA-N

Cite this record

CBID:147558 http://www.chembase.cn/molecule-147558.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-bis(bromomethyl)-2-[(2-ethylhexyl)oxy]-5-methoxybenzene
IUPAC Traditional name
1,4-bis(bromomethyl)-2-[(2-ethylhexyl)oxy]-5-methoxybenzene
Synonyms
2,5-Bis(bromomethyl)-1-methoxy-4-(2-ethylhexyloxy)benzene
2,5-Bis(bromomethyl)-4-(2-ethylhexyloxy)anisole
2,5-双(溴甲基)-1-甲氧基-4-(2-乙基己氧基)苯
2,5-双(溴甲基)-4-(2-乙基己氧基)苯甲醚
CAS Number
209625-37-6
MDL Number
MFCD03093944
PubChem SID
24878166
162241746
PubChem CID
3645197

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3645197 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.225956  LogD (pH = 7.4) 6.225956 
Log P 6.225956  Molar Refractivity 96.8334 cm3
Polarizability 37.31634 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
82-86 °C(lit.) expand Show data source
82-86°C expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1759 expand Show data source
UN3261 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-27-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1759 8/PG 2 expand Show data source
Purity
98% expand Show data source
Linear Formula
(BrCH2)2C6H2(OCH3)OCH2CH(C2H5)(CH2)3CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 536539 external link
Application
Conducting polymer precursor.
Packaging
1 g in glass bottle
Features and Benefits
This bis(bromomethyl)monomer was found to give higher yields of MEH-PPV with higher molecular weights and narrower polydispersities than the corresponding bis(chloromethyl)monomer.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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